4XII
X-ray structure of human butyrylcholinesterase in complex with N-((1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl)methyl)-8-hydroxy-N-(2-methoxyethyl)-5-nitroquinoline-7-carboxamide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-1 |
| Synchrotron site | ESRF |
| Beamline | ID23-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2014-07-06 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 1.006 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 77.040, 79.760, 230.860 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 46.191 - 2.700 |
| R-factor | 0.2084 |
| Rwork | 0.206 |
| R-free | 0.25650 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.137 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 46.800 | 2.770 |
| High resolution limit [Å] | 2.701 | 2.701 |
| Rmerge | 0.111 | 1.837 |
| Number of reflections | 39583 | |
| <I/σ(I)> | 11.99 | |
| Completeness [%] | 99.0 | 91.9 |
| Redundancy | 3 | 4.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | PEG 4000 12% 0.1M Ammonium acetate |
